tert-butyl 3-cyano-3-[[2-(cyclohexylamino)acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]azetidine-1-carboxylate;difluoromethane;ethane

C28H41F5N4O3 — CID 164921539

IUPACtert-butyl 3-cyano-3-[[2-(cyclohexylamino)acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]azetidine-1-carboxylate;difluoromethane;ethane
SMILESCC.CC(C)(C)OC(=O)N1CC(C#N)(N(Cc2ccc(C(F)(F)F)cc2)C(=O)CNC2CCCCC2)C1.FCF
InChIInChI=1S/C25H33F3N4O3.C2H6.CH2F2/c1-23(2,3)35-22(34)31-16-24(15-29,17-31)32(21(33)13-30-20-7-5-4-6-8-20)14-18-9-11-19(12-10-18)25(26,27)28;1-2;2-1-3/h9-12,20,30H,4-8,13-14,16-17H2,1-3H3;1-2H3;1H2
InChIKeyOQDMIYWFPCTJCB-UHFFFAOYSA-N
MW576.65 g/mol
LogP6.38
Rot. Bonds6

About tert-butyl 3-cyano-3-[[2-(cyclohexylamino)acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]azetidine-1-carboxylate;difluoromethane;ethane

tert-butyl 3-cyano-3-[[2-(cyclohexylamino)acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]azetidine-1-carboxylate;difluoromethane;ethane (PubChem CID 164921539) has the molecular formula C28H41F5N4O3 and a molecular weight of 576.65 g/mol. Its IUPAC name is tert-butyl 3-cyano-3-[[2-(cyclohexylamino)acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]azetidine-1-carboxylate;difluoromethane;ethane.

Molecular Properties

Compound Nametert-butyl 3-cyano-3-[[2-(cyclohexylamino)acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]azetidine-1-carboxylate;difluoromethane;ethane
PubChem CID164921539
Molecular FormulaC28H41F5N4O3
Molecular Weight576.65 g/mol
Exact Mass576.31
IUPAC Nametert-butyl 3-cyano-3-[[2-(cyclohexylamino)acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]azetidine-1-carboxylate;difluoromethane;ethane
SMILESCC.CC(C)(C)OC(=O)N1CC(C#N)(N(Cc2ccc(C(F)(F)F)cc2)C(=O)CNC2CCCCC2)C1.FCF
InChIInChI=1S/C25H33F3N4O3.C2H6.CH2F2/c1-23(2,3)35-22(34)31-16-24(15-29,17-31)32(21(33)13-30-20-7-5-4-6-8-20)14-18-9-11-19(12-10-18)25(26,27)28;1-2;2-1-3/h9-12,20,30H,4-8,13-14,16-17H2,1-3H3;1-2H3;1H2
InChIKeyOQDMIYWFPCTJCB-UHFFFAOYSA-N
XLogP6.38
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.65
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-cyano-3-[2-[4-(trifluoromethyl)phenyl]ethenyl]azetidine-1-carboxylate
CID 171092998
1-O-tert-butyl 3-O-ethyl 3-[[4-(trifluoromethyl)phenyl]methylamino]azetidine-1,3-dicarboxylate
CID 146425858
tert-butyl 3-cyano-3-(cyclohexylamino)azetidine-1-carboxylate
CID 79307342
tert-butyl (3aR,5R,6aS)-3a-methyl-5-[[4-(trifluoromethyl)phenyl]methylamino]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 145315931
tert-butyl 4-amino-4-[[[6-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
CID 156511897
tert-butyl 6-hydroxy-6-[4-(trifluoromethyl)phenyl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 171093053
2-(cyclopentylamino)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 60647058
1-O-tert-butyl 3-O-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino] 3-methylpyrrolidine-1,3-dicarboxylate
CID 146465182
tert-butyl 4-amino-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate
CID 86276711
tert-butyl 4-[2-(cyclohexylamino)ethyl-methylamino]piperidine-1-carboxylate
CID 91335990
tert-butyl 6-[4-(trifluoromethyl)phenyl]-2-azaspiro[3.4]octane-2-carboxylate
CID 156864561
tert-butyl 4-[3-[4-(trifluoromethyl)anilino]pyrazin-2-yl]piperidine-1-carboxylate
CID 170172496

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-cyano-3-[[2-(cyclohexylamino)acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]azetidine-1-carboxylate;difluoromethane;ethane?
The IUPAC name of tert-butyl 3-cyano-3-[[2-(cyclohexylamino)acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]azetidine-1-carboxylate;difluoromethane;ethane (CID 164921539) is tert-butyl 3-cyano-3-[[2-(cyclohexylamino)acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]azetidine-1-carboxylate;difluoromethane;ethane.
What is the SMILES notation for tert-butyl 3-cyano-3-[[2-(cyclohexylamino)acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]azetidine-1-carboxylate;difluoromethane;ethane?
The canonical SMILES for tert-butyl 3-cyano-3-[[2-(cyclohexylamino)acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]azetidine-1-carboxylate;difluoromethane;ethane is CC.CC(C)(C)OC(=O)N1CC(C#N)(N(Cc2ccc(C(F)(F)F)cc2)C(=O)CNC2CCCCC2)C1.FCF.
What is the InChIKey of tert-butyl 3-cyano-3-[[2-(cyclohexylamino)acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]azetidine-1-carboxylate;difluoromethane;ethane?
The InChIKey is OQDMIYWFPCTJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F3N4O3.C2H6.CH2F2/c1-23(2,3)35-22(34)31-16-24(15-29,17-31)32(21(33)13-30-20-7-5-4-6-8-20)14-18-9-11-19(12-10-18)25(26,27)28;1-2;2-1-3/h9-12,20,30H,4-8,13-14,16-17H2,1-3H3;1-2H3;1H2.
What are the key properties of tert-butyl 3-cyano-3-[[2-(cyclohexylamino)acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]azetidine-1-carboxylate;difluoromethane;ethane?
tert-butyl 3-cyano-3-[[2-(cyclohexylamino)acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]azetidine-1-carboxylate;difluoromethane;ethane has a molecular weight of 576.65 g/mol, XLogP of 6.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-cyano-3-[[2-(cyclohexylamino)acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]azetidine-1-carboxylate;difluoromethane;ethane is sourced from PubChem (CID 164921539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).